2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole

C116H67N7 — CID 160942314

IUPAC2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole
SMILES[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cc(-c7ccccc7)cc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cc(-c7cccnc7)cc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C41H24N2.C40H23N3.C35H20N2/c1-42-34-17-19-37-36-18-16-27(24-38(36)43(39(37)25-34)35-10-6-3-7-11-35)33-22-30-14-12-28-20-32(26-8-4-2-5-9-26)21-29-13-15-31(23-33)41(30)40(28)29;1-41-33-14-16-36-35-15-13-25(22-37(35)43(38(36)23-33)34-7-3-2-4-8-34)31-18-26-9-11-28-20-32(30-6-5-17-42-24-30)21-29-12-10-27(19-31)39(26)40(28)29;1-36-28-15-17-31-30-16-14-24(20-32(30)37(33(31)21-28)29-8-3-2-4-9-29)27-18-25-12-10-22-6-5-7-23-11-13-26(19-27)35(25)34(22)23/h2-25H;2-24H;2-21H
InChIKeySUQWMOPQAUULAF-UHFFFAOYSA-N
MW1558.86 g/mol
LogP32.43
Rot. Bonds8

About 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole

2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole (PubChem CID 160942314) has the molecular formula C116H67N7 and a molecular weight of 1558.86 g/mol. Its IUPAC name is 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole.

Molecular Properties

Compound Name2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole
PubChem CID160942314
Molecular FormulaC116H67N7
Molecular Weight1558.86 g/mol
Exact Mass1557.55
IUPAC Name2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole
SMILES[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cc(-c7ccccc7)cc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cc(-c7cccnc7)cc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1
InChIInChI=1S/C41H24N2.C40H23N3.C35H20N2/c1-42-34-17-19-37-36-18-16-27(24-38(36)43(39(37)25-34)35-10-6-3-7-11-35)33-22-30-14-12-28-20-32(26-8-4-2-5-9-26)21-29-13-15-31(23-33)41(30)40(28)29;1-41-33-14-16-36-35-15-13-25(22-37(35)43(38(36)23-33)34-7-3-2-4-8-34)31-18-26-9-11-28-20-32(30-6-5-17-42-24-30)21-29-12-10-27(19-31)39(26)40(28)29;1-36-28-15-17-31-30-16-14-24(20-32(30)37(33(31)21-28)29-8-3-2-4-9-29)27-18-25-12-10-22-6-5-7-23-11-13-26(19-27)35(25)34(22)23/h2-25H;2-24H;2-21H
InChIKeySUQWMOPQAUULAF-UHFFFAOYSA-N
XLogP32.43
TPSA40.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001558.86
LogP ≤ 532.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole
CID 123166429
2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole
CID 140820321
2-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-7-isocyano-9-phenylcarbazole;2-isocyano-9-phenyl-7-[4-[7-(4-quinolin-8-ylphenyl)pyren-2-yl]phenyl]carbazole
CID 161445805
3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
CID 123347422
6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 123563409
3-isocyano-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123937352
3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123848515
9-phenyl-6-(7-phenylpyren-2-yl)carbazole-3-carbonitrile;9-phenyl-6-(7-pyridin-3-ylpyren-2-yl)carbazole-3-carbonitrile
CID 157324768
3-isocyano-6-(10-naphthalen-1-ylanthracen-9-yl)-9-(3-pyridin-3-ylphenyl)carbazole
CID 123334675
3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 140725187
5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline
CID 153433572
4-[6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-phenylbenzo[k]phenanthridine;6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 160501974

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole?
The IUPAC name of 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole (CID 160942314) is 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole.
What is the SMILES notation for 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole?
The canonical SMILES for 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole is [C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cc(-c7ccccc7)cc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cc(-c7cccnc7)cc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1.[C-]#[N+]c1ccc2c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3n(-c3ccccc3)c2c1.
What is the InChIKey of 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole?
The InChIKey is SUQWMOPQAUULAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2.C40H23N3.C35H20N2/c1-42-34-17-19-37-36-18-16-27(24-38(36)43(39(37)25-34)35-10-6-3-7-11-35)33-22-30-14-12-28-20-32(26-8-4-2-5-9-26)21-29-13-15-31(23-33)41(30)40(28)29;1-41-33-14-16-36-35-15-13-25(22-37(35)43(38(36)23-33)34-7-3-2-4-8-34)31-18-26-9-11-28-20-32(30-6-5-17-42-24-30)21-29-12-10-27(19-31)39(26)40(28)29;1-36-28-15-17-31-30-16-14-24(20-32(30)37(33(31)21-28)29-8-3-2-4-9-29)27-18-25-12-10-22-6-5-7-23-11-13-26(19-27)35(25)34(22)23/h2-25H;2-24H;2-21H.
What are the key properties of 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole?
2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole has a molecular weight of 1558.86 g/mol, XLogP of 32.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole is sourced from PubChem (CID 160942314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).